Potassium 2-(1'-ethoxy)ethoxypropionate
| Common Name: |
Potassium 2-(1'-ethoxy)ethoxypropionate |
| IUPAC Name: |
potassium;2-(1-ethoxyethoxy)propanoate |
| Molecular Formula: |
C7H13KO4 |
| SMILES: |
CCOC(C)OC(C)C(=O)[O-].[K+] |
| Inchi: |
1S/C7H14O4.K/c1-4-10-6(3)11-5(2)7(8)9;/h5-6H,4H2,1-3H3,(H,8,9);/q;+1/p-1 |
| Inchi Key: |
KUWQDXACCYCNOY-UHFFFAOYSA-M |
| Cas No: |
100743-68-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
200.27 |
| Mass (g/mol) |
200.045 |
| Molar Refractivity |
37.76 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
58.59 |
| Hetero Atoms |
|
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.86 |
| LogP |
|
| iLOGP |
-4.29 |
| XLOGP3 |
0.82 |
| WLOGP |
-0.48 |
| MLOGP |
0.30 |
| ESOL Log S |
-1.27 |
| ESOL Solubility (mg/ml) |
10.8 |
| ESOL Solubility (mol/l) |
0.054 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.63 |
| Ali Solubility (mg/ml) |
4.67 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.39 |
| Silicos-IT Solubility (mg/ml) |
82 |
| Silicos-IT Solubility (mol/l) |
0.41 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-6.94 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.241 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.863 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
